Protein profile

KP13_00509

Quaternary ammonium compound-resistance protein sugE

Genome: KpKP13

Gene: sugE AHE46756.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GHZ8

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Amino acids 105

Annotations 4

Features 23

PDB binders 0

Druggability 0.906

Overview

Basic information about this protein and its source genome.

Accession: KP13_00509
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: sugE AHE46756.1
Status: annotated
Amino acids: 105
Structure source: AlphaFold + ColabFold

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 40.594
DEG E-value: 2.33e-15
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.77

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.906

Structure A0A0H3GHZ8

Pocket Pocket 2

P2Rank 0.016

Structure A0A0H3GHZ8

Pocket Pocket 1

ColabFold model

FPocket 0.767 · Pocket 3

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 296 / 4744 genomes with a hit

Normalized 0.062

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
1	105	FunFam	G3DSA:1.10.3730.20:FF:000001	Quaternary ammonium compound resistance transporter SugE
4	12	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
105	105	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	102	SUPERFAMILY	SSF103481	Multidrug resistance efflux transporter EmrE
1	105	Gene3D	G3DSA:1.10.3730.20	-
29	48	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	17	SignalP_EUK	SignalP-TM	SignalP-TM
13	17	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
2	19	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	32	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	93	Pfam	PF00893	Small Multidrug Resistance protein
1	93	InterPro	IPR045324	Small multidrug resistance protein
82	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
84	104	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
57	78	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
55	77	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	17	Phobius	SIGNAL_PEPTIDE	Signal peptide region
51	56	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
79	83	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	105	PANTHER	PTHR30561	SMR FAMILY PROTON-DEPENDENT DRUG EFFLUX TRANSPORTER SUGE
1	105	InterPro	IPR000390	Small drug/metabolite transporter protein family

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GHZ8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00509	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.906
1				0.618
3				0.502

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				1.47	0.02

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
3				0.767
1				0.693
4				0.579
6				0.215

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				1.64	0.027

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

54 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL891	Q3S5C3	8.40	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
CHEMBL158	Q3S5C3	8.22	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
CHEMBL333078	Q3S5C3	6.52	270.3 Da LogP -0.74 TPSA 115.5	✓ Ro5	✓ Clean	`C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
CHEMBL224214	Q2FD83	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC15848211	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC16958002	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC17214369	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc…`
ZINC21986197	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1…`
ZINC252430978	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n…`
ZINC256010240	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC256010241	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N…`
ZINC256010242	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC3830263	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC3830264	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
ZINC3830266	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC3830593	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
ZINC3830594	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1S…`
ZINC3830595	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1…`
ZINC3875417	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
ZINC4676362	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc…`
ZINC1530612	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC2015281	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830690	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830691	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC3830692	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3978006	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC1532344	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@…`
ZINC3830843	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3830844	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H…`
ZINC3830845	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC4102187	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC9230633	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3831241	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S…`
ZINC3831242	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(…`
ZINC3831243	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC…`
ZINC3875439	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C…`
ZINC9212279	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC…`
ZINC148820510	0.781	453.4 Da LogP -1.22 TPSA 201.6	✓ Ro5	✓ Clean	`CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@…`
ZINC12503091	0.703	435.4 Da LogP -0.33 TPSA 205.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](/N=C(O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC110918	0.688	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cc(Cl)cc(Cl)c1`
ZINC1554503643	0.676	260.6 Da LogP 1.29 TPSA 106.1	✓ Ro5	Alert	`N#CC(=O)C(=NNc1cccc(Cl)c1)C(=O)C#N`
ZINC4194526	0.657	249.1 Da LogP 2.26 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Br)c1`
ZINC5427363	0.647	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1ccc(Cl)c(Cl)c1`
ZINC1560410105	0.636	433.4 Da LogP -0.70 TPSA 201.6	✓ Ro5	✓ Clean	`CC1=C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)…`
ZINC204907801	0.629	425.5 Da LogP 0.61 TPSA 147.2	✓ Ro5	✓ Clean	`CC1=CN2C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c…`
ZINC613829019	0.629	425.5 Da LogP 0.61 TPSA 147.2	✓ Ro5	✓ Clean	`CC1=CN2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c3c…`
ZINC495173	0.605	238.2 Da LogP 2.52 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(C(F)(F)F)c1`
ZINC2086	0.605	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O`
ZINC2548423	0.605	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O`
ZINC336994	0.605	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O`
ZINC897244	0.605	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O`
ZINC13111736	0.595	283.7 Da LogP 3.51 TPSA 65.2	✓ Ro5	Alert	`N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1`
ZINC353283	0.595	318.2 Da LogP 4.17 TPSA 65.2	✓ Ro5	Alert	`N#C/C(=N/Nc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.